CID 49766956

N-[amino-(2-aminoethyl)-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide

Structural Information

Molecular Formula
C58H83N11O10
SMILES
CCCCCCCCOC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC4=O)[C@@H](C)O)CCC7=CC=C(C=C7)O)CCN)N
InChI
InChI=1S/C58H83N11O10/c1-3-4-5-6-7-8-35-79-45-24-20-43(21-25-45)67-33-31-66(32-34-67)42-18-16-40(17-19-42)52(72)62-46-11-9-29-61-55(75)50-36-41(60)37-69(50)57(77)48(27-28-59)64-53(73)47(26-15-39-13-22-44(71)23-14-39)63-56(76)49-12-10-30-68(49)58(78)51(38(2)70)65-54(46)74/h13-14,16-25,38,41,46-51,70-71H,3-12,15,26-37,59-60H2,1-2H3,(H,61,75)(H,62,72)(H,63,76)(H,64,73)(H,65,74)/t38-,41+,46+,47+,48+,49+,50+,51+/m1/s1
InChIKey
ICAZNBIHNFOIBM-ZWLFWDFSSA-N
Compound name
N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(2-aminoethyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1093.6324 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.6397 305.7
[M+Na]+ 1116.6216 310.3
[M-H]- 1092.6251 294.1
[M+NH4]+ 1111.6662 303.1
[M+K]+ 1132.5956 295.3
[M+H-H2O]+ 1076.6297 273.5
[M+HCOO]- 1138.6306 303.0
[M+CH3COO]- 1152.6463 305.0
[M+Na-2H]- 1114.6071 307.0
[M]+ 1093.6319 318.0
[M]- 1093.6329 318.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.